4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile

C23H21N3O3 — CID 123242961

IUPAC4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ncncc4C#N)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C23H21N3O3/c1-10-4-11(2)16(12(3)5-10)18-21(27)17-15-6-14(23(29-15)19(17)22(18)28)20-13(7-24)8-25-9-26-20/h4-5,8-9,14-15,17-19,23H,6H2,1-3H3/t14-,15-,17-,18?,19+,23+/m0/s1
InChIKeyPLRFATGBQGZHEF-GQJHZOIMSA-N
MW387.44 g/mol
LogP2.70
Rot. Bonds2

About 4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile

4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile (PubChem CID 123242961) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile
PubChem CID123242961
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ncncc4C#N)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C23H21N3O3/c1-10-4-11(2)16(12(3)5-10)18-21(27)17-15-6-14(23(29-15)19(17)22(18)28)20-13(7-24)8-25-9-26-20/h4-5,8-9,14-15,17-19,23H,6H2,1-3H3/t14-,15-,17-,18?,19+,23+/m0/s1
InChIKeyPLRFATGBQGZHEF-GQJHZOIMSA-N
XLogP2.70
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile (CID 123242961) is 4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile is Cc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ncncc4C#N)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of 4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile?
The InChIKey is PLRFATGBQGZHEF-GQJHZOIMSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-10-4-11(2)16(12(3)5-10)18-21(27)17-15-6-14(23(29-15)19(17)22(18)28)20-13(7-24)8-25-9-26-20/h4-5,8-9,14-15,17-19,23H,6H2,1-3H3/t14-,15-,17-,18?,19+,23+/m0/s1.
What are the key properties of 4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile?
4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile has a molecular weight of 387.44 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123242961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).